3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol

C11H14N4O2 — CID 113384263

IUPAC3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
SMILESNc1cccc(-c2ncn(CC(O)CO)n2)c1
InChIInChI=1S/C11H14N4O2/c12-9-3-1-2-8(4-9)11-13-7-15(14-11)5-10(17)6-16/h1-4,7,10,16-17H,5-6,12H2
InChIKeyJUWPJUQYJZAQNV-UHFFFAOYSA-N
MW234.26 g/mol
LogP-0.12
Rot. Bonds4

About 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol

3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol (PubChem CID 113384263) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
PubChem CID113384263
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
SMILESNc1cccc(-c2ncn(CC(O)CO)n2)c1
InChIInChI=1S/C11H14N4O2/c12-9-3-1-2-8(4-9)11-13-7-15(14-11)5-10(17)6-16/h1-4,7,10,16-17H,5-6,12H2
InChIKeyJUWPJUQYJZAQNV-UHFFFAOYSA-N
XLogP-0.12
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
CID 114280236
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
CID 113384275
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
1-(3,5-dimethylphenoxy)-3-(3-phenyl-1,2,4-triazol-1-yl)propan-2-ol
CID 111476974
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
CID 107912171
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
3-[2-(3-aminophenyl)pyrimidin-5-yl]propan-1-ol
CID 112754962
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
3-[2,4-diamino-6-(3-aminophenyl)phenyl]propane-1,2-diol
CID 154240692

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol (CID 113384263) is 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol is Nc1cccc(-c2ncn(CC(O)CO)n2)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol?
The InChIKey is JUWPJUQYJZAQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c12-9-3-1-2-8(4-9)11-13-7-15(14-11)5-10(17)6-16/h1-4,7,10,16-17H,5-6,12H2.
What are the key properties of 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol?
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol has a molecular weight of 234.26 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 113384263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).